Final Magnetic Moment7.997 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.287 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.451 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density4.89 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAl2O3 + MoO2 |
Band Gap0.075 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
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| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| AlN (mp-661) | <0 0 1> | <0 0 1> | 204.9 |
| AlN (mp-661) | <1 0 0> | <0 1 -1> | 263.6 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 123.0 |
| AlN (mp-661) | <1 1 0> | <1 1 0> | 294.4 |
| AlN (mp-661) | <1 1 1> | <0 1 1> | 147.8 |
| CeO2 (mp-20194) | <1 0 0> | <1 1 -1> | 232.9 |
| GaAs (mp-2534) | <1 1 0> | <0 0 1> | 327.9 |
| GaAs (mp-2534) | <1 1 1> | <1 1 0> | 294.4 |
| BaF2 (mp-1029) | <1 0 0> | <1 1 1> | 231.7 |
| BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 231.7 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 286.9 |
| GaN (mp-804) | <1 0 0> | <0 1 0> | 206.5 |
| GaN (mp-804) | <1 0 1> | <1 -1 0> | 134.1 |
| GaN (mp-804) | <1 1 0> | <0 1 -1> | 263.6 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 123.0 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 327.9 |
| SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 246.3 |
| SiO2 (mp-6930) | <1 0 1> | <1 1 -1> | 310.6 |
| SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 286.9 |
| SiO2 (mp-6930) | <1 1 1> | <1 1 -1> | 155.3 |
| KCl (mp-23193) | <1 0 0> | <1 1 1> | 324.4 |
| KCl (mp-23193) | <1 1 0> | <1 1 1> | 231.7 |
| DyScO3 (mp-31120) | <0 1 1> | <0 1 -1> | 263.6 |
| DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 327.9 |
| DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 324.4 |
| DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 147.8 |
| InAs (mp-20305) | <1 0 0> | <1 1 1> | 231.7 |
| InAs (mp-20305) | <1 1 0> | <1 1 1> | 324.4 |
| InAs (mp-20305) | <1 1 1> | <1 -1 -1> | 314.9 |
| ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 327.9 |
| ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 294.4 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 286.9 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 164.0 |
| KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 331.9 |
| CdS (mp-672) | <0 0 1> | <1 1 0> | 245.3 |
| CdS (mp-672) | <1 0 0> | <1 1 0> | 196.3 |
| CdS (mp-672) | <1 1 0> | <1 1 0> | 49.1 |
| CdS (mp-672) | <1 1 1> | <0 1 -1> | 263.6 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 164.0 |
| LiF (mp-1138) | <1 1 1> | <1 1 0> | 343.5 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 245.9 |
| Te2W (mp-22693) | <1 0 0> | <0 1 -1> | 197.7 |
| Te2W (mp-22693) | <1 0 1> | <0 1 -1> | 197.7 |
| Te2W (mp-22693) | <1 1 1> | <1 1 1> | 231.7 |
| YVO4 (mp-19133) | <0 0 1> | <1 1 -1> | 155.3 |
| YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 327.9 |
| YVO4 (mp-19133) | <1 1 1> | <0 1 -1> | 263.6 |
| TePb (mp-19717) | <1 0 0> | <0 1 1> | 344.8 |
| TePb (mp-19717) | <1 1 0> | <1 1 1> | 231.7 |
| Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 286.9 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Mg2AgWO6 (mvc-5009) | 0.6504 | 0.097 | 4 |
| Mg2TaAgO6 (mvc-4152) | 0.7014 | 0.115 | 4 |
| Mg2SnWO6 (mvc-5015) | 0.6987 | 0.156 | 4 |
| Mg2CuSbO6 (mvc-13647) | 0.6746 | 0.104 | 4 |
| Li4Mn(TeO4)3 (mp-771794) | 0.6911 | 0.049 | 4 |
| MgVF4 (mvc-3716) | 0.7071 | 0.096 | 3 |
| Al2W2O7 (mvc-3847) | 0.5579 | 0.454 | 3 |
| LiAgF3 (mp-752837) | 0.6529 | 0.046 | 3 |
| Zn(SnO2)2 (mvc-6814) | 0.7127 | 0.255 | 3 |
| LiCuF3 (mp-752701) | 0.6789 | 0.022 | 3 |
| LaMgFeAgO6 (mvc-8987) | 0.6952 | 0.081 | 5 |
| LaMgFeCuO6 (mvc-8936) | 0.6968 | 0.094 | 5 |
| LaMgTaCrO6 (mvc-9892) | 0.6835 | 0.114 | 5 |
| Li4FeBi(TeO6)2 (mp-776005) | 0.7078 | 0.032 | 5 |
| Li4V2CrTeO12 (mp-775632) | 0.7062 | 0.103 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points32 |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: Al Mo_pv O |
Final Energy/Atom-6.9953 eV |
Corrected Energy-177.8524 eV
-177.8524 eV = -153.8964 eV (uncorrected energy) - 14.1240 eV (MP Advanced Correction) - 9.8321 eV (MP Anion Correction)
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Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)